5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one

C15H21N3O2 — CID 110491664

IUPAC5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n(CC3(CO)CCCCC3)c2c1
InChIInChI=1S/C15H21N3O2/c16-11-4-5-12-13(8-11)18(14(20)17-12)9-15(10-19)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7,9-10,16H2,(H,17,20)
InChIKeyXRVYVEXRYCVXIQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.85
Rot. Bonds3

About 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one

5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one (PubChem CID 110491664) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
PubChem CID110491664
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
SMILESNc1ccc2[nH]c(=O)n(CC3(CO)CCCCC3)c2c1
InChIInChI=1S/C15H21N3O2/c16-11-4-5-12-13(8-11)18(14(20)17-12)9-15(10-19)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7,9-10,16H2,(H,17,20)
InChIKeyXRVYVEXRYCVXIQ-UHFFFAOYSA-N
XLogP1.85
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one (CID 110491664) is 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one is Nc1ccc2[nH]c(=O)n(CC3(CO)CCCCC3)c2c1.
What is the InChIKey of 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one?
The InChIKey is XRVYVEXRYCVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-11-4-5-12-13(8-11)18(14(20)17-12)9-15(10-19)6-2-1-3-7-15/h4-5,8,19H,1-3,6-7,9-10,16H2,(H,17,20).
What are the key properties of 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one?
5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110491664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).